methyl (2S)-2-(azepan-1-ium-1-yl)-2-phenyl-ethanoate

Systemtic Name: methyl (2S)-2-(azepan-1-ium-1-yl)-2-phenyl-ethanoate Openeye Name: methyl (2S)-2-(azepan-1-ium-1-yl)-2-phenyl-acetate CAS Name: (2S)-2-(1-azepan-1-iumyl)-2-phenylacetic acid methyl ester IUPAC Name: methyl (2S)-2-(azepan-1-ium-1-yl)-2-phenylacetate Traditional Name: (2S)-2-(azepan-1-ium-1-yl)-2-phenyl-acetic acid methyl ester Formula: C15H22NO2+ MolecularWeight: 248.34068

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(C1=CC=CC=C1)[NH+]2CCCCCC2

Isomeric SMILES

COC(=O)[C@H](C1=CC=CC=C1)[NH+]2CCCCCC2

InChI

InChI=1S/C15H21NO2/c1-18-15(17)14(13-9-5-4-6-10-13)16-11-7-2-3-8-12-16/h4-6,9-10,14H,2-3,7-8,11-12H2,1H3/p+1/t14-/m0/s1